(2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoic acid

C25H31N3O7 — CID 142649921

IUPAC(2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoic acid
SMILESCc1cc(C(=O)NCc2cccc(O)c2)cc(C)c1C(=O)N(NC(=O)OC(C)(C)C)[C@@H](C)C(=O)O
InChIInChI=1S/C25H31N3O7/c1-14-10-18(21(30)26-13-17-8-7-9-19(29)12-17)11-15(2)20(14)22(31)28(16(3)23(32)33)27-24(34)35-25(4,5)6/h7-12,16,29H,13H2,1-6H3,(H,26,30)(H,27,34)(H,32,33)/t16-/m0/s1
InChIKeyWNTVETKYYCIYRM-INIZCTEOSA-N
MW485.54 g/mol
LogP3.29
Rot. Bonds6

About (2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoic acid

(2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoic acid (PubChem CID 142649921) has the molecular formula C25H31N3O7 and a molecular weight of 485.54 g/mol. Its IUPAC name is (2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoic acid
PubChem CID142649921
Molecular FormulaC25H31N3O7
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC Name(2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoic acid
SMILESCc1cc(C(=O)NCc2cccc(O)c2)cc(C)c1C(=O)N(NC(=O)OC(C)(C)C)[C@@H](C)C(=O)O
InChIInChI=1S/C25H31N3O7/c1-14-10-18(21(30)26-13-17-8-7-9-19(29)12-17)11-15(2)20(14)22(31)28(16(3)23(32)33)27-24(34)35-25(4,5)6/h7-12,16,29H,13H2,1-6H3,(H,26,30)(H,27,34)(H,32,33)/t16-/m0/s1
InChIKeyWNTVETKYYCIYRM-INIZCTEOSA-N
XLogP3.29
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131723025
(2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68819977
(2S)-3-amino-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]propanoic acid
CID 68819430
methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131723029
N-[(3-hydroxyphenyl)methyl]-2,6-dimethylbenzamide
CID 103769243
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
N-[(3-hydroxyphenyl)methyl]-4-propan-2-ylbenzamide
CID 47292127
(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-(2,2-dimethylpropanoyl)hydrazinyl]propanoic acid
CID 68859987
2-dimethoxyphosphoryl-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]acetic acid
CID 141037797
tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate
CID 138586671
tert-butyl N-[1-[(3-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 107250360
methyl (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]-6-methylbenzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 131723041

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoic acid (CID 142649921) is (2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoic acid is Cc1cc(C(=O)NCc2cccc(O)c2)cc(C)c1C(=O)N(NC(=O)OC(C)(C)C)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoic acid?
The InChIKey is WNTVETKYYCIYRM-INIZCTEOSA-N. The full InChI is InChI=1S/C25H31N3O7/c1-14-10-18(21(30)26-13-17-8-7-9-19(29)12-17)11-15(2)20(14)22(31)28(16(3)23(32)33)27-24(34)35-25(4,5)6/h7-12,16,29H,13H2,1-6H3,(H,26,30)(H,27,34)(H,32,33)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoic acid?
(2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoic acid has a molecular weight of 485.54 g/mol, XLogP of 3.29, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]propanoic acid is sourced from PubChem (CID 142649921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).